General Information of the Compound
| Compound ID |
CP0550287
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| Compound Name |
sodium;1-[[4-(4-phenyltriazol-1-yl)phenyl]methyl]azetidine-3-carboxylate
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| Structure |
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| Formula |
C19H17N4NaO2
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| Molecular Weight |
356.361
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| Canonical SMILES |
[Na+].[O-]C(=O)C1CN(Cc2ccc(cc2)-n2cc(nn2)-c2ccccc2)C1
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| InChI |
InChI=1S/C19H18N4O2.Na/c24-19(25)16-11-22(12-16)10-14-6-8-17(9-7-14)23-13-18(20-21-23)15-4-2-1-3-5-15;/h1-9,13,16H,10-12H2,(H,24,25);/q;+1/p-1
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| InChIKey |
KLNYPYVWWIUECF-UHFFFAOYSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3